diff --git a/src/density.irp.f b/src/density.irp.f index 742b768..e152ac1 100644 --- a/src/density.irp.f +++ b/src/density.irp.f @@ -98,4 +98,56 @@ END_PROVIDER +BEGIN_PROVIDER [ double precision, density_alpha_lapl_p ] + implicit none + BEGIN_DOC +! Laplacian of the density at the current point + END_DOC + + integer :: i, l + + density_alpha_lapl_p = 0. + + do i=1,elec_alpha_num + do l=1,3 + density_alpha_lapl_p = density_alpha_lapl_p + mo_grad_p(i,l)**2 + enddo + density_alpha_lapl_p = density_alpha_lapl_p + mo_value_p(i)*mo_lapl_p(i) + enddo + density_alpha_lapl_p = 2.*density_alpha_lapl_p + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, density_beta_lapl_p ] + implicit none + BEGIN_DOC +! Laplacian of the density at the current point + END_DOC + + integer :: i, l + + density_beta_lapl_p = 0. + + do i=1,elec_beta_num + do l=1,3 + density_beta_lapl_p = density_beta_lapl_p + mo_grad_p(i,l)**2 + enddo + density_beta_lapl_p = density_beta_lapl_p + mo_value_p(i)*mo_lapl_p(i) + enddo + density_beta_lapl_p = 2.*density_beta_lapl_p + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, density_lapl_p ] + implicit none + BEGIN_DOC +! Laplacian of the density at the current point + END_DOC + + integer :: i, l + + density_lapl_p = density_alpha_lapl_p + density_beta_lapl_p + +END_PROVIDER